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IBS-ZINC04029271

 MMsINC code: MMs01875846
Type: Ionized
Formula: C22H25N2O4+
SMILES:   O(C)c1ccc(cc1COC)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-26-12-14-10-13(8-9-19(14)27-2)20-21-16(11-18(24-20)22(25)28-3)15-6-4-5-7-17(15)23-21/h4-10,18,20,23-24H,11-12H2,1-3H3/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -4.07033  SlogP: 2.43527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159093  Sterimol/B1: 2.18926  Sterimol/B2: 3.94884  Sterimol/B3: 6.34238
  Sterimol/B4: 8.32623  Sterimol/L: 15.2114 
 
 Surface and Volume Properties
  Accessible surface: 676.5  Positive charged surface: 526.215  Negative charged surface: 145.127  Volume: 375.875
  Hydrophobic surface: 591.688  Hydrophilic surface: 84.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01875845
IBS-ZINC04029271